54208495
  -OEChem-05032418552D

 44 43  0     1  0  0  0  0  0999 V2000
    2.8660   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.3840    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.1160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54208495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyFAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-isopropyl-2,3,4,5-tetramethyl-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5-tetramethyl-2-propan-2-ylhexanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2,3,4,5-tetramethyl-2-propan-2-ylhexanoate

> <PUBCHEM_IUPAC_NAME>
methyl 2,3,4,5-tetramethyl-2-propan-2-ylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2,3,4,5-tetramethyl-2-propan-2-yl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-2,3,4,5-tetramethyl-hexanoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2/c1-9(2)11(5)12(6)14(7,10(3)4)13(15)16-8/h9-12H,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
AGUMQYYLRQAMTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
228.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)C(C)C(C)(C(C)C)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C)C(C)C(C)(C(C)C)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  8  3
4  9  3
5  10  3

$$$$